4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one

C21H16ClF5N2O3 — CID 121448418

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
SMILESCCn1c(C)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C21H16ClF5N2O3/c1-3-29-11(2)6-18(28-20(29)30)31-10-12-7-16(23)19(17(24)8-12)32-13-4-5-15(22)14(9-13)21(25,26)27/h4-9H,3,10H2,1-2H3
InChIKeyKBODCQLTBUAPTM-UHFFFAOYSA-N
MW474.81 g/mol
LogP5.89
Rot. Bonds6

About 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one (PubChem CID 121448418) has the molecular formula C21H16ClF5N2O3 and a molecular weight of 474.81 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
PubChem CID121448418
Molecular FormulaC21H16ClF5N2O3
Molecular Weight474.81 g/mol
Exact Mass474.08
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
SMILESCCn1c(C)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C21H16ClF5N2O3/c1-3-29-11(2)6-18(28-20(29)30)31-10-12-7-16(23)19(17(24)8-12)32-13-4-5-15(22)14(9-13)21(25,26)27/h4-9H,3,10H2,1-2H3
InChIKeyKBODCQLTBUAPTM-UHFFFAOYSA-N
XLogP5.89
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one (CID 121448418) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one is CCn1c(C)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O.
What is the InChIKey of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one?
The InChIKey is KBODCQLTBUAPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF5N2O3/c1-3-29-11(2)6-18(28-20(29)30)31-10-12-7-16(23)19(17(24)8-12)32-13-4-5-15(22)14(9-13)21(25,26)27/h4-9H,3,10H2,1-2H3.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one has a molecular weight of 474.81 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one is sourced from PubChem (CID 121448418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).